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NCID-ZINC01668852

 MMsINC code: MMs02304931
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1ccc(cc1)C(NCCO)C(O)c1ccc(OC)cc1
InChI:   InChI=1/C18H23NO4/c1-22-15-7-3-13(4-8-15)17(19-11-12-20)18(21)14-5-9-16(23-2)10-6-14/h3-10,17-21H,11-12H2,1-2H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.58896  SlogP: 2.2514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954441  Sterimol/B1: 3.2842  Sterimol/B2: 3.70649  Sterimol/B3: 4.48512
  Sterimol/B4: 6.25096  Sterimol/L: 18.371 
 
 Surface and Volume Properties
  Accessible surface: 579.472  Positive charged surface: 442.612  Negative charged surface: 136.86  Volume: 317.75
  Hydrophobic surface: 480.499  Hydrophilic surface: 98.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02304932
NCID-ZINC01668852